chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(1-hydroxyethyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3H-isoindol-1-one;cyclohexanol

C32H38Cl2FN3O5 — CID 145283101

IUPACchlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(1-hydroxyethyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3H-isoindol-1-one;cyclohexanol
SMILESCC(O)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)C2OCC1(CO)CC1.Clc1ccccc1.OC1CCCCC1
InChIInChI=1S/C20H21ClFN3O4.C6H5Cl.C6H12O/c1-11(27)12-4-14-17(15(22)5-12)19(29-10-20(9-26)2-3-20)25(18(14)28)8-16-23-6-13(21)7-24-16;2*7-6-4-2-1-3-5-6/h4-7,11,19,26-27H,2-3,8-10H2,1H3;1-5H;6-7H,1-5H2
InChIKeyDSBHYMZGRMMLAE-UHFFFAOYSA-N
MW634.58 g/mol
LogP6.42
Rot. Bonds7

About chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(1-hydroxyethyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3H-isoindol-1-one;cyclohexanol

chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(1-hydroxyethyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3H-isoindol-1-one;cyclohexanol (PubChem CID 145283101) has the molecular formula C32H38Cl2FN3O5 and a molecular weight of 634.58 g/mol. Its IUPAC name is chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(1-hydroxyethyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3H-isoindol-1-one;cyclohexanol.

Molecular Properties

Compound Namechlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(1-hydroxyethyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3H-isoindol-1-one;cyclohexanol
PubChem CID145283101
Molecular FormulaC32H38Cl2FN3O5
Molecular Weight634.58 g/mol
Exact Mass633.22
IUPAC Namechlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(1-hydroxyethyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3H-isoindol-1-one;cyclohexanol
SMILESCC(O)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)C2OCC1(CO)CC1.Clc1ccccc1.OC1CCCCC1
InChIInChI=1S/C20H21ClFN3O4.C6H5Cl.C6H12O/c1-11(27)12-4-14-17(15(22)5-12)19(29-10-20(9-26)2-3-20)25(18(14)28)8-16-23-6-13(21)7-24-16;2*7-6-4-2-1-3-5-6/h4-7,11,19,26-27H,2-3,8-10H2,1H3;1-5H;6-7H,1-5H2
InChIKeyDSBHYMZGRMMLAE-UHFFFAOYSA-N
XLogP6.42
TPSA116.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.58
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3H-isoindol-1-one
CID 142440628
(3R)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-3-methoxy-3H-isoindol-1-one
CID 170152172
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1R)-1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
CID 156800865
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
CID 156536171
(3R)-3-[(3-chlorophenyl)-(3-fluorooxetan-3-yl)methoxy]-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3H-isoindol-1-one
CID 142440679
chlorobenzene;4-fluoro-3-hydroxy-6-(1-hydroxy-1-piperidin-4-ylpropyl)-2-[(5-methylpyrimidin-2-yl)methyl]-3H-isoindol-1-one;oxolane
CID 142440634
chlorobenzene;1-[[5-(1-ethylpyrazole-4-carbonyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxo-1H-isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
CID 145283233
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one
CID 151121860
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]isoindol-1-one
CID 137498019
(3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one
CID 172809227
1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-1H-isoindole-5-carboxylic acid
CID 175783112
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-6-[1-(1,1-dioxothian-4-yl)-1-hydroxyethyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one
CID 137497992

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(1-hydroxyethyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3H-isoindol-1-one;cyclohexanol?
The IUPAC name of chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(1-hydroxyethyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3H-isoindol-1-one;cyclohexanol (CID 145283101) is chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(1-hydroxyethyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3H-isoindol-1-one;cyclohexanol.
What is the SMILES notation for chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(1-hydroxyethyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3H-isoindol-1-one;cyclohexanol?
The canonical SMILES for chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(1-hydroxyethyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3H-isoindol-1-one;cyclohexanol is CC(O)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)C2OCC1(CO)CC1.Clc1ccccc1.OC1CCCCC1.
What is the InChIKey of chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(1-hydroxyethyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3H-isoindol-1-one;cyclohexanol?
The InChIKey is DSBHYMZGRMMLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O4.C6H5Cl.C6H12O/c1-11(27)12-4-14-17(15(22)5-12)19(29-10-20(9-26)2-3-20)25(18(14)28)8-16-23-6-13(21)7-24-16;2*7-6-4-2-1-3-5-6/h4-7,11,19,26-27H,2-3,8-10H2,1H3;1-5H;6-7H,1-5H2.
What are the key properties of chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(1-hydroxyethyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3H-isoindol-1-one;cyclohexanol?
chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(1-hydroxyethyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3H-isoindol-1-one;cyclohexanol has a molecular weight of 634.58 g/mol, XLogP of 6.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(1-hydroxyethyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3H-isoindol-1-one;cyclohexanol is sourced from PubChem (CID 145283101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).